4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide

C27H31F4N5O2S — CID 177285802

About 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide

4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide (PubChem CID 177285802) has the molecular formula C27H31F4N5O2S and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide
• PubChem CID: 177285802
• Molecular Formula: C27H31F4N5O2S
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide
• SMILES: CNS(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H31F4N5O2S/c1-32-39(37)19-9-10-24(26(15-19)38-3)33-12-5-6-18-14-20-22(34-23-11-13-35(2)16-21(23)28)7-4-8-25(20)36(18)17-27(29,30)31/h4,7-10,14-15,21,23,32-34H,11-13,16-17H2,1-3H3/t21-,23+,39?/m0/s1
• InChIKey: JQIILALMLRILEA-WRISJSCKSA-N
• XLogP: 4.37
• TPSA: 70.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide?

The IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide (CID 177285802) is 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide.

What is the SMILES notation for 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide?

The canonical SMILES for 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide is CNS(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide?

The InChIKey is JQIILALMLRILEA-WRISJSCKSA-N. The full InChI is InChI=1S/C27H31F4N5O2S/c1-32-39(37)19-9-10-24(26(15-19)38-3)33-12-5-6-18-14-20-22(34-23-11-13-35(2)16-21(23)28)7-4-8-25(20)36(18)17-27(29,30)31/h4,7-10,14-15,21,23,32-34H,11-13,16-17H2,1-3H3/t21-,23+,39?/m0/s1.

What are the key properties of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide?

4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide has a molecular weight of 565.64 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfinamide is sourced from PubChem (CID 177285802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).